Dmol结构优化报错I/O operation failed (38) during integral calculation？
Dmol3进行结构优化时出现报错：
“Message: Generating Coulomb integrals
Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
***** Error *****
I/O operation failed (38) during integral calculation. Could not write to a tem
porary file. Problem with disk space?
... Calling mpi_abort ...
Errors from parallel task 2:
***** Error *****
I/O operation failed (38) during integral calculation. Could not write to a tem
porary file. Problem with disk space?
... Calling mpi_abort ...
DMol3.pl message: DMol3 job finished in 1 hr 7 min 7 sec.”
我采用的是MS8.0的Dmol3里面新增的B3LPY functional，体系原子数有84个，其它设置是Medium，用了8个核或者4个核跑都是报错，并且file usage选择memory也会报错，求新晋大神指点报错原因和方法？？？
采用其它functional都不会有这个报错。
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你好，我在用ME软件软件做分子动力学性质研究，我自己编写的势函数为什么用不了？我研究的是NaCl水溶液
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出现这个啥原因？
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